P LATTICE,NONEQUIV.ATOMS 5 59 Pmmn MODE OF CALC=RELA unit=bohr 13.959407 14.380816 10.351920 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.22150000 MULT= 2 ISPLIT= 8 -1: X=0.75000000 Y=0.75000000 Z=0.77850000 In NPT= 781 R0=.000010000 RMT= 2.08 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.01110000 Y=0.05630000 Z=0.74460000 MULT= 8 ISPLIT= 8 -2: X=0.98890000 Y=0.94370000 Z=0.25540000 -2: X=0.51110000 Y=0.55630000 Z=0.25540000 -2: X=0.48890000 Y=0.44370000 Z=0.74460000 -2: X=0.48890000 Y=0.05630000 Z=0.74460000 -2: X=0.51110000 Y=0.94370000 Z=0.25540000 -2: X=0.98890000 Y=0.55630000 Z=0.25540000 -2: X=0.01110000 Y=0.44370000 Z=0.74460000 Na NPT= 781 R0=.000100000 RMT= 2.16 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.25000000 Y=0.75000000 Z=0.80300000 MULT= 2 ISPLIT= 8 -3: X=0.75000000 Y=0.25000000 Z=0.19700000 Na NPT= 781 R0=.000100000 RMT= 2.16 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.01430000 Y=0.25000000 Z=0.42120000 MULT= 4 ISPLIT= 8 -4: X=0.98570000 Y=0.75000000 Z=0.57880000 -4: X=0.51430000 Y=0.75000000 Z=0.57880000 -4: X=0.48570000 Y=0.25000000 Z=0.42120000 O NPT= 781 R0=.000100000 RMT= 1.79 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.25000000 Y=0.01960000 Z=0.01880000 MULT= 4 ISPLIT= 8 -5: X=0.75000000 Y=0.98040000 Z=0.98120000 -5: X=0.75000000 Y=0.51960000 Z=0.98120000 -5: X=0.25000000 Y=0.48040000 Z=0.01880000 O NPT= 781 R0=.000100000 RMT= 1.79 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000